(3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide

C9H17INO2S+ — CID 155932031

IUPAC(3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide
SMILESC[C@@H]1C[C@@]2(C[I+]2)N(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C9H17INO2S/c1-7-5-9(6-10-9)11(8(2,3)4)14(7,12)13/h7H,5-6H2,1-4H3/q+1/t7-,9+/m1/s1
InChIKeySLKRMPLDWFFRFX-APPZFPTMSA-N
MW330.21 g/mol
LogP-1.99
Rot. Bonds

About (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide

(3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide (PubChem CID 155932031) has the molecular formula C9H17INO2S+ and a molecular weight of 330.21 g/mol. Its IUPAC name is (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide.

Molecular Properties

Compound Name(3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide
PubChem CID155932031
Molecular FormulaC9H17INO2S+
Molecular Weight330.21 g/mol
Exact Mass330.00
IUPAC Name(3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide
SMILESC[C@@H]1C[C@@]2(C[I+]2)N(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C9H17INO2S/c1-7-5-9(6-10-9)11(8(2,3)4)14(7,12)13/h7H,5-6H2,1-4H3/q+1/t7-,9+/m1/s1
InChIKeySLKRMPLDWFFRFX-APPZFPTMSA-N
XLogP-1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-Tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 155931221
(3S,5R)-7-tert-butyl-5-methyl-1-iodonia-6lambda6-thia-7-azaspiro[2.4]heptane 6,6-dioxide
CID 155932175
(3R,5R)-2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 155932176
(3R,5S)-2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 155932269

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide?
The IUPAC name of (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide (CID 155932031) is (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide.
What is the SMILES notation for (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide?
The canonical SMILES for (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide is C[C@@H]1C[C@@]2(C[I+]2)N(C(C)(C)C)S1(=O)=O.
What is the InChIKey of (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide?
The InChIKey is SLKRMPLDWFFRFX-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17INO2S/c1-7-5-9(6-10-9)11(8(2,3)4)14(7,12)13/h7H,5-6H2,1-4H3/q+1/t7-,9+/m1/s1.
What are the key properties of (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide?
(3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide has a molecular weight of 330.21 g/mol, XLogP of -1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-tert-butyl-5-methyl-1-iodonia-6λ6-thia-7-azaspiro[2.4]heptane 6,6-dioxide is sourced from PubChem (CID 155932031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).